N-(2-ethoxy-4-nitrophenyl)acetamide

• ChemBase ID: 92771
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1cc(c(cc1)NC(=O)C)OCC)[O-]
• Canonical SMILES: CCOc1cc(ccc1NC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O4/c1-3-16-10-6-8(12(14)15)4-5-9(10)11-7(2)13/h4-6H,3H2,1-2H3,(H,11,13)
• InChIKey: XZWVZJDHIDYKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxy-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-ethoxy-4-nitrophenyl)acetamide
• Synonyms: N-(2-Ethoxy-4-nitrophenyl)acetamide; 4-Acetamido-3-ethoxynitrobenzene

Database IDs

• CAS Number: 116496-76-5
• MDL Number: MFCD00994990
• PubChem SID: 162079469
• PubChem CID: 2877953

CALCULATED PROPERTIES

• Acid pKa: 11.891339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3500769
• LogD (pH = 7.4): 1.3500638
• Log P: 1.350077
• Molar Refractivity: 58.4533 cm^3
• Polarizability: 21.510653 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%